Geometry & MOs

Info

ID:	447541
PubChem CID:	135283713
Reduced:	ClN2O4C17H21 (1)
Stoich.:	AB2C4D17E21 (1)
Weight, g/mol:	417.98436
ΔH_f, kcal/mol:	-146.05
Dipole, Da:	5.75
IP(EA), eV:	-8.56(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(8-bromo-7-chloro-9-fluoro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)piperazine-1-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)(C)C1CN(CCN1C(=O)O)C2=COC3=CC(=C(C=C32)Cl)O

DOS

IR

Vibrations